2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C37H20N4OS — CID 118506486

IUPAC2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)36-39-31-25-14-5-8-16-29(25)42-34(31)37(40-36)41-28-15-7-4-12-22(28)27-20-38-32-26(33(27)41)19-18-24-23-13-6-9-17-30(23)43-35(24)32/h1-20H
InChIKeyMNQVLUWIWUUXQI-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118506486) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118506486
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)36-39-31-25-14-5-8-16-29(25)42-34(31)37(40-36)41-28-15-7-4-12-22(28)27-20-38-32-26(33(27)41)19-18-24-23-13-6-9-17-30(23)43-35(24)32/h1-20H
InChIKeyMNQVLUWIWUUXQI-UHFFFAOYSA-N
XLogP10.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
2-phenyl-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222389
2-naphthalen-2-yl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222143
2-phenanthren-2-yl-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137421861
5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 122634800
4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 158473229
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158799010
4-(15,15-diphenyl-3,12-diaza-15-silahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 140697877
4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258631
3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)
CID 158624388
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
2-phenyl-4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421846

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 118506486) is 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MNQVLUWIWUUXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)36-39-31-25-14-5-8-16-29(25)42-34(31)37(40-36)41-28-15-7-4-12-22(28)27-20-38-32-26(33(27)41)19-18-24-23-13-6-9-17-30(23)43-35(24)32/h1-20H.
What are the key properties of 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 568.66 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118506486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).